GENERAL INFO

Title: 000165168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 1 O 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1016.14641585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3254 -1.0981 -3.4078 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5509 -96.5146 -113.5400 -0.5861 -9.9648 -0.8942

JOB |

Energies

Energy Value Units
SCF Done: -1016.14637934 Eh
Zero-point correction 0.335326 Eh
Thermal correction to Energy 0.356739 Eh
Thermal correction to Enthalpy 0.357683 Eh
Thermal correction to Gibbs Free Energy 0.280645 Eh
Sum of electronic and zero-point Energies -1015.811053 Eh
Sum of electronic and thermal Energies -1015.789640 Eh
Sum of electronic and thermal Enthalpies -1015.788696 Eh
Sum of electronic and thermal Free Energies -1015.865734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3241 0.9283 -3.4586 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2476 -96.1727 -113.8347 -0.2866 9.5650 -0.5685

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